N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide

C21H23ClN4O3 — CID 56530742

IUPACN-(4-chloro-2-pyrrol-1-ylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
SMILESCC1CCCCC12NC(=O)N(CC(=O)Nc1ccc(Cl)cc1-n1cccc1)C2=O
InChIInChI=1S/C21H23ClN4O3/c1-14-6-2-3-9-21(14)19(28)26(20(29)24-21)13-18(27)23-16-8-7-15(22)12-17(16)25-10-4-5-11-25/h4-5,7-8,10-12,14H,2-3,6,9,13H2,1H3,(H,23,27)(H,24,29)
InChIKeyZJXXIMGZGTUIQJ-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.57
Rot. Bonds4

About N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide

N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide (PubChem CID 56530742) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-pyrrol-1-ylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
PubChem CID56530742
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC NameN-(4-chloro-2-pyrrol-1-ylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
SMILESCC1CCCCC12NC(=O)N(CC(=O)Nc1ccc(Cl)cc1-n1cccc1)C2=O
InChIInChI=1S/C21H23ClN4O3/c1-14-6-2-3-9-21(14)19(28)26(20(29)24-21)13-18(27)23-16-8-7-15(22)12-17(16)25-10-4-5-11-25/h4-5,7-8,10-12,14H,2-3,6,9,13H2,1H3,(H,23,27)(H,24,29)
InChIKeyZJXXIMGZGTUIQJ-UHFFFAOYSA-N
XLogP3.57
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-methylphenyl)-2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2703321
N-(5-chloro-2-methylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 4797462
N-(5-chloro-2-methoxyphenyl)-2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2703591
N-(5-chloro-2-cyanophenyl)-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7181672
N-(5-chloro-2-ethylsulfonylphenyl)-2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 97058728
N-(2-chloro-4-fluorophenyl)-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2703501
N-(2-chloro-4-fluorophenyl)-2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2703504
2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-methylphenyl)acetamide
CID 2703483
N-(3-chloro-4-fluorophenyl)-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2703421
N-[2-(azepan-1-yl)phenyl]-2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 30656543
N-(2-bromophenyl)-2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2703598
N-[2-(2,4-dichlorophenyl)ethyl]-2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 6591160

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The IUPAC name of N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide (CID 56530742) is N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide.
What is the SMILES notation for N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The canonical SMILES for N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide is CC1CCCCC12NC(=O)N(CC(=O)Nc1ccc(Cl)cc1-n1cccc1)C2=O.
What is the InChIKey of N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The InChIKey is ZJXXIMGZGTUIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-14-6-2-3-9-21(14)19(28)26(20(29)24-21)13-18(27)23-16-8-7-15(22)12-17(16)25-10-4-5-11-25/h4-5,7-8,10-12,14H,2-3,6,9,13H2,1H3,(H,23,27)(H,24,29).
What are the key properties of N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide has a molecular weight of 414.89 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-pyrrol-1-ylphenyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide is sourced from PubChem (CID 56530742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).